5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine

C24H24N8S — CID 24863755

IUPAC5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5nnc(C(C)(C)C)s5)ncnc34)ccc2n1
InChIInChI=1S/C24H24N8S/c1-13-6-8-16-19(18(13)14-7-9-17-15(10-14)11-26-22(25-5)29-17)27-12-28-20(16)30-23-32-31-21(33-23)24(2,3)4/h6-12H,1-5H3,(H,25,26,29)(H,27,28,30,32)
InChIKeyLSCWBOXZVGOIJM-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.48
Rot. Bonds4

About 5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine

5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 24863755) has the molecular formula C24H24N8S and a molecular weight of 456.58 g/mol. Its IUPAC name is 5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine
PubChem CID24863755
Molecular FormulaC24H24N8S
Molecular Weight456.58 g/mol
Exact Mass456.18
IUPAC Name5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5nnc(C(C)(C)C)s5)ncnc34)ccc2n1
InChIInChI=1S/C24H24N8S/c1-13-6-8-16-19(18(13)14-7-9-17-15(10-14)11-26-22(25-5)29-17)27-12-28-20(16)30-23-32-31-21(33-23)24(2,3)4/h6-12H,1-5H3,(H,25,26,29)(H,27,28,30,32)
InChIKeyLSCWBOXZVGOIJM-UHFFFAOYSA-N
XLogP5.48
TPSA101.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine (CID 24863755) is 5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine is CNc1ncc2cc(-c3c(C)ccc4c(Nc5nnc(C(C)(C)C)s5)ncnc34)ccc2n1.
What is the InChIKey of 5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is LSCWBOXZVGOIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8S/c1-13-6-8-16-19(18(13)14-7-9-17-15(10-14)11-26-22(25-5)29-17)27-12-28-20(16)30-23-32-31-21(33-23)24(2,3)4/h6-12H,1-5H3,(H,25,26,29)(H,27,28,30,32).
What are the key properties of 5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine?
5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 456.58 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[7-methyl-8-[2-(methylamino)quinazolin-6-yl]quinazolin-4-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 24863755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).